4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid

C12H23NO4 — CID 63931576

IUPAC4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid
SMILESCCOCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO4/c1-2-17-8-11(14)7-13-10-5-3-9(4-6-10)12(15)16/h9-11,13-14H,2-8H2,1H3,(H,15,16)
InChIKeyYXJIHRLQNVCDMU-UHFFFAOYSA-N
MW245.32 g/mol
LogP0.62
Rot. Bonds7

About 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid

4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63931576) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63931576
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid
SMILESCCOCC(O)CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H23NO4/c1-2-17-8-11(14)7-13-10-5-3-9(4-6-10)12(15)16/h9-11,13-14H,2-8H2,1H3,(H,15,16)
InChIKeyYXJIHRLQNVCDMU-UHFFFAOYSA-N
XLogP0.62
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclopropylamino)-3-ethoxypropan-2-ol
CID 43166145
1-ethoxy-3-[(4-methylcyclohexyl)amino]propan-2-ol
CID 63931912
1-(cycloheptylamino)-3-ethoxypropan-2-ol
CID 63933573
4-[[2-hydroxy-3-(2-methylpropoxy)propyl]amino]cyclohexane-1-carboxamide
CID 54913944
1-ethoxy-3-(thiolan-3-ylamino)propan-2-ol
CID 103785705
4-[[(3-butoxy-2-hydroxypropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 107263614
1-(cyclopropylamino)-3-methoxypropan-2-ol
CID 21034992
4-[5-(2,2-dimethylbutanoyloxy)-4-hydroxypentanoyl]cyclobutane-1,2,3-tricarboxylic acid;4-[[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl]amino]cyclohexane-1-carboxylic acid
CID 91250678
4-(2-hydroxybutylamino)cyclohexane-1-carboxamide
CID 61042883
1-butoxy-3-[(4-ethylcyclohexyl)amino]propan-2-ol
CID 107262664
4-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964102
1-ethoxy-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 63933567

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid (CID 63931576) is 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid is CCOCC(O)CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is YXJIHRLQNVCDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-2-17-8-11(14)7-13-10-5-3-9(4-6-10)12(15)16/h9-11,13-14H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid?
4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63931576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).